N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 735387
• 分子式: C14H16N4O5S
• 平均质量: 352.36564
• 单一同位素质量: 352.08414063
• SMILES: S1(=O)(=O)NC(C(=O)NCCOc2nonc2C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCCOc1nonc1C
• InChI: InChI=1S/C14H16N4O5S/c1-9-14(17-23-16-9)22-7-6-15-13(19)11-8-10-4-2-3-5-12(10)24(20,21)18-11/h2-5,11,18H,6-8H2,1H3,(H,15,19)
• InChIKey: XDVRDTZDDZPGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.091774546
• LogD (pH = 7.4): -0.09266242
• Log P: -0.091763206
• 摩尔折射率: 84.7988 cm^3
• 极化性: 32.63641 Å^3
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.13
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 5